ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1024.61655187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2318 1.8663 0.8692 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4015 -110.5279 -121.2347 20.2232 -9.5715 -3.9231

JOB |

Energies

Energy Value Units
SCF Done: -1024.61655187 Eh

Energy Value Units
HF -1024.6165519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2319 1.8663 0.8692 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4015 -110.5279 -121.2347 20.2232 -9.5715 -3.9231

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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